- 10 of 10 defined stereocentres
(1S,4aR,5R,7S,7aR)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 4,6-O-isopropylidene-beta-D-glucopyranoside
O3[C@@H](O[C@@H]2O\C=C/[C@H]1[C@H](O)C[C@H](CO)[C@H]12)[C@H](O)[C@@H](O)[C@@H]4OC(OC[C@@H]34)(C)C
InChI=1S/C18H28O9/c1-18(2)24-7-11-15(27-18)13(21)14(22)17(25-11)26-16-12-8(6-19)5-10(20)9(12)3-4-23-16/h3-4,8-17,19-22H,5-7H2,1-2H3/t8-,9+,10-,11-,12-,13-,14-,15-,16+,17+/m1/s1
ISUGDWRFQATMOT-IDTAPAJUSA-N
CSID:8819333, http://www.chemspider.com/Chemical-Structure.8819333.html (accessed 10:31, Mar 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.97 (Adapted Stein & Brown method) Melting Pt (deg C): 227.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-014 (Modified Grain method) Subcooled liquid VP: 1.69E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.529e+004 log Kow used: -0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.777E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.73 (KowWin est) Log Kaw used: -17.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.572 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7232 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7252 (weeks-months) Biowin4 (Primary Survey Model) : 3.6030 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5026 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3791 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.25E-010 Pa (1.69E-012 mm Hg) Log Koa (Koawin est ): 16.572 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+004 Octanol/air (Koa) model: 9.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.6583 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.739 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.73 (estimated) Volatilization from Water: Henry LC: 1.22E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.458E+015 hours (3.941E+014 days) Half-Life from Model Lake : 1.032E+017 hours (4.299E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.35e-006 1.13 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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